sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate

C20H38NNaO5S — CID 170847700

IUPACsodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate
SMILESCCCCCCCC/C=C\CCCCCCC/C([O-])=N/CCOS(=O)(=O)O.[Na+]
InChIInChI=1S/C20H39NO5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25;/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1/b10-9-;
InChIKeyGQIXRCUTKHEYQC-KVVVOXFISA-M
MW427.58 g/mol
LogP1.61
Rot. Bonds19

About sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate

sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate (PubChem CID 170847700) has the molecular formula C20H38NNaO5S and a molecular weight of 427.58 g/mol. Its IUPAC name is sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate.

Molecular Properties

Compound Namesodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate
PubChem CID170847700
Molecular FormulaC20H38NNaO5S
Molecular Weight427.58 g/mol
Exact Mass427.24
IUPAC Namesodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate
SMILESCCCCCCCC/C=C\CCCCCCC/C([O-])=N/CCOS(=O)(=O)O.[Na+]
InChIInChI=1S/C20H39NO5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25;/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1/b10-9-;
InChIKeyGQIXRCUTKHEYQC-KVVVOXFISA-M
XLogP1.61
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
CID 101283847
(Z)-N-[2-(3-hydroxypropylamino)ethyl]octadec-9-enimidate;methyl hydrogen sulfate
CID 170840728
tetradec-9-enyl hydrogen sulfate
CID 123445931
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate
CID 170840117
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
CID 175110005
2-octadec-9-enoxyethyl hydrogen sulfate
CID 73000898
disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate
CID 170839821
N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate
CID 170845190
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)octanimidate
CID 101284371

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate?
The IUPAC name of sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate (CID 170847700) is sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate.
What is the SMILES notation for sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate?
The canonical SMILES for sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate is CCCCCCCC/C=C\CCCCCCC/C([O-])=N/CCOS(=O)(=O)O.[Na+].
What is the InChIKey of sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate?
The InChIKey is GQIXRCUTKHEYQC-KVVVOXFISA-M. The full InChI is InChI=1S/C20H39NO5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25;/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1/b10-9-;.
What are the key properties of sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate?
sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate has a molecular weight of 427.58 g/mol, XLogP of 1.61, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate is sourced from PubChem (CID 170847700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).